Results 121 to 130 of about 1,053,365 (324)
ELECTRON-ARGON SCATTERING: A HIGH ANGLE MINIMUM IN DIFFERENTIAL CROSS SECTIONS
TASK Quarterly, 2001 Ab initio relativistic calculations of the high angle differential cross section minimum have been presented. Theoretical method is based on the Dirac-Hartree-Fock scattering equation.
VIOLETTA KONOPIŃSKA +2 more
doaj
Theory of Scanning Tunneling Microscopy
, 2014 This lecture has been given at the 45th Spring School: Computing Solids: Models, Ab-initio Methods and Supercomputing organized at the Forschungszentrum J\"ulich. The goal of this manuscript is to review the basics behind the theory accompanying Scanning
Lounis, Samir
core
Ab initio generalized Langevin equation
Proceedings of the National Academy of SciencesWe introduce a machine learning–based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables (CVs) in materials and molecules. In this scheme, the parameters are learned from atomistic simulations based on ab initio quantum mechanical models. Force field, memory kernel, and noise generator are
Pinchen Xie, Roberto Car, Weinan E
openaire +3 more sources
Advanced Functional Materials, EarlyView.Na‐ion batteries ‐ Impact of doping on the oxygen redox: The sloping potential of NaMg0.1Ni0.4Mn0.5O2 above 4.0 V is caused by a new redox center (arising from the ‘O bound to Mg’), having a higher potential but being more irreversible compared to the ‘O bound to Ni’.
Yongchun Li +12 more
wiley +1 more source
Доклады Белорусского государственного университета информатики и радиоэлектроники, 2019 The result of electronic and magnetic properties investigation of ZnO granular films and quasi-two-dimensional structures of TiS2 and TiSe2 were presented. Quantum-mechanical approach in software package VASP was used during the calculation procedure, in
M. S. Zelenina, O. A. Kozlova
doaj
3T-VASP: fast ab-initio electrochemical reactor via multi-scale gradient energy minimization
Nature CommunicationsAb-initio methods such as density functional theory (DFT) is useful for fundamental atomistic-level study and is widely used across many scientific fields, including for the discovery of electrochemical reaction byproducts. However, many DFT steps may be
Jonathan P. Mailoa +2 more
doaj +1 more source
Advanced Functional Materials, EarlyView.A FeN4─O/Clu@NC‐0.1Ac catalyst containing atomically‐dispersed FeN4─O sites (medium‐spin Fe2+) and Fe clusters delivered a half‐wave potential of 0.89 V for ORR and an overpotential of 330 mV at 10 mA cm−2 for OER in 0.1 m KOH. When the catalyst was used in a rechargeable Zn–air battery, a power density of 284.5 mW cm−2 was achieved with excellent ...
Yongfang Zhou +8 more
wiley +1 more source
EPJ Web of Conferences, 2010 The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics.
Roth R., Navrátil P., Quaglioni S.
doaj +1 more source
Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations
Scientific Reports, 2017 Lead (Pb) free non-toxic perovskite solar cells have become more important in the commercialization of the photovoltaic devices. In this study the structural, electronic, optical and mechanical properties of Pb-free inorganic metal halide cubic ...
M. Roknuzzaman +4 more
semanticscholar +1 more source
Ionic Kratzer bond theory and vibrational levels for achiral covalent bond HH [PDF]
, 2008 A dihydrogen Hamiltonian reduces to the Sommerfeld-Kratzer-potential, adapted for field quantization according to old-quantum theory. Constants omega_e, k_e and r_e needed for the H_2 vibrational system derive solely from hydrogen mass m_H.
Van Hooydonk, G.
core +2 more sources